HARTREE-FOCK ABINITIO STUDY OF RELAXATION AND ELECTRONIC-STRUCTURE OF LITHIUM-OXIDE SLABS

Slabs from one to six layers thick were studied with the CRYSTAL ab initio program in order to test their suitability for simulating the (111) and (110) surfaces of a semi-infinite Li2O crystal. The use of a contracted basis set was first tested by comparing several crystalline properties to those previously obtained with an extended basis set. Relaxed geometric structures and the surface formation energy were then determined and their electronic properties, band structure, density of states and orbital populations were established.